Density functional: B97-D3
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | -0.25 | -0.40 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.82 | -1.22 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.83 | -0.97 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -1.12 | -1.22 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -1.13 | -2.54 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -1.32 | -2.11 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.36 | -1.73 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -1.61 | -1.73 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -1.97 | -2.70 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -1.96 | -2.69 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -4.64 | -5.43 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -7.07 | -10.29 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -7.12 | -9.89 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -6.81 | -8.73 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.57 | 1.88 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.00 | 1.30 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.28 | 0.53 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -0.39 | -0.80 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.31 | -0.13 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.44 | 0.74 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.47 | -0.10 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.64 | -0.28 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.08 | -1.67 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.58 | -1.31 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -0.82 | -2.54 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -0.98 | -2.45 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -5.45 | -7.89 | ||
MD | -1.68 | -2.38 | |||||||
MAD | 1.93 | 2.71 | |||||||
RMSD | 2.88 | 4.00 |